1-(4-chloro-3-methylphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid

C15H11ClN4O2 — CID 53335514

IUPAC1-(4-chloro-3-methylphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid
SMILESCc1cc(-n2nnc(C(=O)O)c2-c2ccncc2)ccc1Cl
InChIInChI=1S/C15H11ClN4O2/c1-9-8-11(2-3-12(9)16)20-14(10-4-6-17-7-5-10)13(15(21)22)18-19-20/h2-8H,1H3,(H,21,22)
InChIKeyDBUABGHFRSPIOV-UHFFFAOYSA-N
MW314.73 g/mol
LogP2.99
Rot. Bonds3

About 1-(4-chloro-3-methylphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid

1-(4-chloro-3-methylphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid (PubChem CID 53335514) has the molecular formula C15H11ClN4O2 and a molecular weight of 314.73 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid
PubChem CID53335514
Molecular FormulaC15H11ClN4O2
Molecular Weight314.73 g/mol
Exact Mass314.06
IUPAC Name1-(4-chloro-3-methylphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid
SMILESCc1cc(-n2nnc(C(=O)O)c2-c2ccncc2)ccc1Cl
InChIInChI=1S/C15H11ClN4O2/c1-9-8-11(2-3-12(9)16)20-14(10-4-6-17-7-5-10)13(15(21)22)18-19-20/h2-8H,1H3,(H,21,22)
InChIKeyDBUABGHFRSPIOV-UHFFFAOYSA-N
XLogP2.99
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(4-chloro-3-methylphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid (CID 53335514) is 1-(4-chloro-3-methylphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-3-methylphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(4-chloro-3-methylphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid is Cc1cc(-n2nnc(C(=O)O)c2-c2ccncc2)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-methylphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid?
The InChIKey is DBUABGHFRSPIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O2/c1-9-8-11(2-3-12(9)16)20-14(10-4-6-17-7-5-10)13(15(21)22)18-19-20/h2-8H,1H3,(H,21,22).
What are the key properties of 1-(4-chloro-3-methylphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid?
1-(4-chloro-3-methylphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid has a molecular weight of 314.73 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid is sourced from PubChem (CID 53335514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).